CID 161289486

About CID 161289486

CID 161289486 (PubChem CID 161289486) has the molecular formula C112H150BBr7N14NaO23 and a molecular weight of 2653.64 g/mol.

Molecular Properties

Compound Name	CID 161289486
PubChem CID	161289486
Molecular Formula	C112H150BBr7N14NaO23
Molecular Weight	2653.64 g/mol
Exact Mass	2645.53
IUPAC Name	—
SMILES	Brc1cncc(Br)c1.Brc1cncc([C@@H]2CCCN2)c1.CC(=O)OOC(C)=O.COc1ccc([C@@H](C)N)cc1.COc1ccc([C@@H](C)N2CCC[C@H]2c2cncc(Br)c2)cc1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(Br)c1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)O)C1CCCCC1)N(C)C(=O)OC(C)(C)C.O=C(CCCO)c1cncc(Br)c1.O=C1CCCO1.O=CCCC(=O)c1cncc(Br)c1.[B-]OC(C)=O.[Na+]
InChI	InChI=1S/C26H39BrN4O4.C18H21BrN2O.C17H30N2O5.C9H11BrN2.C9H10BrNO2.C9H8BrNO2.C9H13NO.C5H3Br2N.C4H6O4.C4H6O2.C2H3BO2.Na/c1-17(30(5)25(34)35-26(2,3)4)23(32)29-22(18-10-7-6-8-11-18)24(33)31-13-9-12-21(31)19-14-20(27)16-28-15-19;1-13(14-5-7-17(22-2)8-6-14)21-9-3-4-18(21)15-10-16(19)12-20-11-15;1-11(19(5)16(23)24-17(2,3)4)14(20)18-13(15(21)22)12-9-7-6-8-10-12;10-8-4-7(5-11-6-8)9-2-1-3-12-9;2*10-8-4-7(5-11-6-8)9(13)2-1-3-12;1-7(10)8-3-5-9(11-2)6-4-8;6-4-1-5(7)3-8-2-4;1-3(5)7-8-4(2)6;5-4-2-1-3-6-4;1-2(4)5-3;/h14-18,21-22H,6-13H2,1-5H3,(H,29,32);5-8,10-13,18H,3-4,9H2,1-2H3;11-13H,6-10H2,1-5H3,(H,18,20)(H,21,22);4-6,9,12H,1-3H2;4-6,12H,1-3H2;3-6H,1-2H2;3-7H,10H2,1-2H3;1-3H;1-2H3;1-3H2;1H3;/q;;;;;;;;;;-1;+1/t17-,21-,22-;13-,18+;11-,13-;9-;;;7-;;;;;/m0100..1...../s1
InChIKey	BTXHAHIGFIGQGI-JCSRJEECSA-N
XLogP	19.35
TPSA	488.62 Å²
H-Bond Donors	6
H-Bond Acceptors	31
Rotatable Bonds	26
Heavy Atoms	158
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2653.64
LogP ≤ 5	19.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 161289486?

The IUPAC name of CID 161289486 (CID 161289486) is not available.

What is the SMILES notation for CID 161289486?

The canonical SMILES for CID 161289486 is Brc1cncc(Br)c1.Brc1cncc([C@@H]2CCCN2)c1.CC(=O)OOC(C)=O.COc1ccc([C@@H](C)N)cc1.COc1ccc([C@@H](C)N2CCC[C@H]2c2cncc(Br)c2)cc1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(Br)c1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)O)C1CCCCC1)N(C)C(=O)OC(C)(C)C.O=C(CCCO)c1cncc(Br)c1.O=C1CCCO1.O=CCCC(=O)c1cncc(Br)c1.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 161289486?

The InChIKey is BTXHAHIGFIGQGI-JCSRJEECSA-N. The full InChI is InChI=1S/C26H39BrN4O4.C18H21BrN2O.C17H30N2O5.C9H11BrN2.C9H10BrNO2.C9H8BrNO2.C9H13NO.C5H3Br2N.C4H6O4.C4H6O2.C2H3BO2.Na/c1-17(30(5)25(34)35-26(2,3)4)23(32)29-22(18-10-7-6-8-11-18)24(33)31-13-9-12-21(31)19-14-20(27)16-28-15-19;1-13(14-5-7-17(22-2)8-6-14)21-9-3-4-18(21)15-10-16(19)12-20-11-15;1-11(19(5)16(23)24-17(2,3)4)14(20)18-13(15(21)22)12-9-7-6-8-10-12;10-8-4-7(5-11-6-8)9-2-1-3-12-9;2*10-8-4-7(5-11-6-8)9(13)2-1-3-12;1-7(10)8-3-5-9(11-2)6-4-8;6-4-1-5(7)3-8-2-4;1-3(5)7-8-4(2)6;5-4-2-1-3-6-4;1-2(4)5-3;/h14-18,21-22H,6-13H2,1-5H3,(H,29,32);5-8,10-13,18H,3-4,9H2,1-2H3;11-13H,6-10H2,1-5H3,(H,18,20)(H,21,22);4-6,9,12H,1-3H2;4-6,12H,1-3H2;3-6H,1-2H2;3-7H,10H2,1-2H3;1-3H;1-2H3;1-3H2;1H3;/q;;;;;;;;;;-1;+1/t17-,21-,22-;13-,18+;11-,13-;9-;;;7-;;;;;/m0100..1...../s1.

What are the key properties of CID 161289486?

CID 161289486 has a molecular weight of 2653.64 g/mol, XLogP of 19.35, 26 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161289486 is sourced from PubChem (CID 161289486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).